Logo
  • Home
  • Syndromes
  • Formulas
  • Chinese patent drugs
  • Chinese Medicinal Materials
  • Ingredients
  • Targets
  • Diseases
  • Q&A
  • Tools
    • Data annotation
    • Data Mining
    • Enrichment analysis
    • Network localization and separation
    • Knowledge graph
  • Help
Basic Information
Basic Information
Structure Compound Image
ID TCMI34280
Ingredient name Sutchuenmedin A
Formula C33H38O14
PubChem CID 125181844
InChIKey WNTBDGJNPGBIQF-NLDOALJTSA-N
IUPAC name 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
Canonical SMILES CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C3=O)C(=CC5=C4C=CC(O5)(C)C)O)C6=CC=C(C=C6)OC)C)O)O)O)O)O
Isomeric SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC3=C(OC4=C(C3=O)C(=CC5=C4C=CC(O5)(C)C)O)C6=CC=C(C=C6)OC)C)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 658.23 Volume 627.32 Density 1.049
nHA 14 nHD 6 nRot 6
nRing 6 MaxRing 14 nHet 14
Eye Irritation 0.013 fChar 0 nRig 35
Flexibility 0.171 Stereo Centers 10 TPSA 206.97
logS -5.0 logP logD 2.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 658.23 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 14 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.222
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.191 H-HT 0.89 DILI 0.989
AMES 0.757 Rat Oral Acute Toxicity 0.122 FDAMDD 0.031
Skin Sensitization 0.238 Carcinogencity 0.496 Eye Corrosion 0.003
Eye Irritation 0.013 Respiratory Toxicity 0.679 Bioconcentration Factors 1.131
IGC50 4.229 LC50FM LC50DM 6.211
NR-AR 0.679 NR-AR-LBD 0.224 NR-AhR 0.911
NR-Aromatase 0.94 NR-ER 0.133 NR-ER-LBD 0.329
NR-PPAR-gamma 0.919 SR-ARE 0.589 SR-ATAD5 0.094
SR-HSE 0.059 SR-MMP 0.869
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD00634 Adenine phosphoribosyltransferase deficiency 1.0484901746e-06
TCMD08827 Fibromyalgia 1.0536810691e-02
TCMD11095 Hypertelorism 1.0548539402e-04
TCMD10119 Hemianopsia 1.0580042840e-04
TCMD07666 Enterocolitis 1.0584674293e-02
  • «
  • 1
  • 2
  • 3
  • 4
  • 5
  • …
  • 221
  • »
BACK